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. 2022 Nov 17;14(1):203–213. doi: 10.1039/d2sc04676h

Bond features used for the MPNN input generation. The features use the Canonical BondFeaturizer in the DGL-Lifesci package55.

Bond feature Size
One-hot encoding of the bond type 4
Whether the bond is conjugated 1
Whether the bond is in a ring 1
One-hot encoding of the stereo configuration of a bond 6